#initialization

dimension	3
boundary	p p p

atom_style	bond

units		real


# create geometry

read_data	run.data
mass	2	12
mass	1	16

group	CNT	type	2
group	CH4	type	1

neighbor	2	bin



#Potential forces

pair_style	lj/cut	10
pair_coeff	* *	0.0	3.0	0.0

pair_coeff	1 2	0.128	3.605	10
pair_coeff	1 1	0.2943	3.81	10

#constraints

fix	1	all	nve
fix	2	all	temp/rescale	50	1350	1400	0.1	1
fix	3	CNT	rigid	single
fix	4	CNT	setforce	0.0	0.0	0.0



#output options

thermo_style	multi
thermo_modify	lost	warn
thermo	100

dump	1	all	atom	200	result*.lammpstrj
#dump_modify	1	bond	no

#timestep	0.5

#run



region	CH4_oben	block	EDGE	EDGE	EDGE	EDGE	151	EDGE	units	box


run	800


fix	6	all	deposit	15	1	200	12345	near	2	attempt	15	region	CH4_oben	units	box

run	2400

write_restart restart*.dat